ACCESSION: MSBNK-NaToxAq-NA001009
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 27
CH$NAME: Galantamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.1521
CH$SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
CH$IUPAC: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
CH$LINK: INCHIKEY
ASUTZQLVASHGKV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3449
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.168 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.1188
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-00di-0090000000-8ba4672ccf25fa7ec19a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0988 C9H13NO+ 1 151.0992 -2.61
179.0856 C14H11+ 1 179.0855 0.4
181.101 C14H13+ 1 181.1012 -1.04
189.0909 C12H13O2+ 1 189.091 -0.44
197.0963 C14H13O+ 1 197.0961 1.26
199.0751 C13H11O2+ 1 199.0754 -1.29
203.1068 C13H15O2+ 1 203.1067 0.59
207.0807 C15H11O+ 1 207.0804 1.25
209.096 C15H13O+ 1 209.0961 -0.27
211.1118 C15H15O+ 1 211.1117 0.19
213.091 C14H13O2+ 1 213.091 0.04
216.1016 C13H14NO2+ 1 216.1019 -1.4
220.1121 C16H14N+ 1 220.1121 0.18
221.0961 C16H13O+ 1 221.0961 0.15
225.0911 C15H13O2+ 1 225.091 0.22
225.1273 C16H17O+ 1 225.1274 -0.23
227.1067 C15H15O2+ 1 227.1067 0.35
231.1016 C14H15O3+ 1 231.1016 0.31
239.1066 C16H15O2+ 1 239.1067 -0.03
241.1223 C16H17O2+ 1 241.1223 0.08
253.1224 C17H17O2+ 1 253.1223 0.27
255.1254 C16H17NO2+ 1 255.1254 0.22
257.1174 C16H17O3+ 1 257.1172 0.71
270.1488 C17H20NO2+ 1 270.1489 -0.04
288.1596 C17H22NO3+ 1 288.1594 0.55
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
151.0988 2045.9 4
179.0856 4657.7 9
181.101 4719.9 9
189.0909 3593.9 7
197.0963 5588.6 11
199.0751 2908.7 5
203.1068 1223.5 2
207.0807 2148 4
209.096 103707 212
211.1118 2823.8 5
213.091 111547.1 228
216.1016 5857.1 12
220.1121 6852.8 14
221.0961 7069.1 14
225.0911 61159.1 125
225.1273 9142.6 18
227.1067 3092.4 6
231.1016 74634.9 153
239.1066 26073.9 53
241.1223 7528.1 15
253.1224 15067 30
255.1254 1382.2 2
257.1174 6162.2 12
270.1488 486839.9 999
288.1596 4245.6 8
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